methyl 5-iodo-2-methoxybenzoate

• ChemBase ID: 141075
• Molecular Formular: C9H9IO3
• Molecular Mass: 292.07043
• Monoisotopic Mass: 291.95964215
• SMILES: COc1ccc(cc1C(=O)OC)I
• Canonical SMILES: COC(=O)c1cc(I)ccc1OC
• InChI: InChI=1S/C9H9IO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: FJVKSHACIRATIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-iodo-2-methoxybenzoate
• Synonyms: Methyl 5-iodo-2-methoxybenzoate; 5-碘-2-甲氧基苯甲酸甲酯

Database IDs

• MDL Number: MFCD02683862
• PubChem SID: 162235310; 24884727
• PubChem CID: 11011762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.747996
• LogD (pH = 7.4): 2.747996
• Log P: 2.747996
• Molar Refractivity: 57.909 cm^3
• Polarizability: 22.552088 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: IC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 665304

Packaging
1, 10 g in glass bottle